Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -302.367446 |
Energy at 298.15K | |
HF Energy | -301.499860 |
Nuclear repulsion energy | 158.024393 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3027 | 2921 | ||||
2 | A1 | 1865 | 1800 | ||||
3 | A1 | 1431 | 1381 | ||||
4 | A1 | 1141 | 1102 | ||||
5 | A1 | 530 | 511 | ||||
6 | A1 | 281 | 271 | ||||
7 | A2 | 1012 | 977 | ||||
8 | A2 | 186 | 180 | ||||
9 | B1 | 1015 | 980 | ||||
10 | B1 | 124 | 120 | ||||
11 | B2 | 3004 | 2899 | ||||
12 | B2 | 1788 | 1726 | ||||
13 | B2 | 1385 | 1337 | ||||
14 | B2 | 1061 | 1024 | ||||
15 | B2 | 696 | 672 |
A | B | C |
---|---|---|
1.59337 | 0.08505 | 0.08074 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.413 |
C2 | 0.000 | 1.178 | -0.320 |
C3 | 0.000 | -1.178 | -0.320 |
O4 | 0.000 | 2.256 | 0.211 |
O5 | 0.000 | -2.256 | 0.211 |
H6 | 0.000 | 1.002 | -1.421 |
H7 | 0.000 | -1.002 | -1.421 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3876 | 1.3876 | 2.2654 | 2.2654 | 2.0898 | 2.0898 | C2 | 1.3876 | 2.3563 | 1.2021 | 3.4754 | 1.1153 | 2.4421 | C3 | 1.3876 | 2.3563 | 3.4754 | 1.2021 | 2.4421 | 1.1153 | O4 | 2.2654 | 1.2021 | 3.4754 | 4.5128 | 2.0592 | 3.6442 | O5 | 2.2654 | 3.4754 | 1.2021 | 4.5128 | 3.6442 | 2.0592 | H6 | 2.0898 | 1.1153 | 2.4421 | 2.0592 | 3.6442 | 2.0032 | H7 | 2.0898 | 2.4421 | 1.1153 | 3.6442 | 2.0592 | 2.0032 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 121.871 | O1 | C2 | H6 | 112.777 | |
O1 | C3 | O5 | 121.871 | C2 | O1 | C3 | 116.226 | |
O4 | C2 | H6 | 125.352 |